MMsINC Database Search


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MMsINC code: MMs00334300

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)CNCc1cccnc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-20-11-18(14-24-13-17-8-5-9-23-12-17)10-19(22)21(20)26-15-16-6-3-2-4-7-16/h2-12,24H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8359 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -4.23809	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0608367	Sterimol/B1: 2.27859	Sterimol/B2: 4.10362	Sterimol/B3: 4.3887
Sterimol/B4: 8.29898	Sterimol/L: 19.6428

Surface and Volume Properties
Accessible surface: 666.236	Positive charged surface: 436.934	Negative charged surface: 229.302	Volume: 358.25
Hydrophobic surface: 610.695	Hydrophilic surface: 55.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00334301
ASINEX-ZINC04413536